(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 152200
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-20(21(27)28)12-13-25-22(29)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m0/s1
• InChIKey: MJZDTTZGQUEOBL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Nα-Boc-Nγ-Fmoc-L-2,4-diaminobutyric acid; Boc-Dab(Fmoc)-OH; Nα-Boc-Nγ-Fmoc-L-2,4-二氨基丁酸

Database IDs

• CAS Number: 117106-21-5
• MDL Number: MFCD00236845
• Beilstein Number: 4771583
• PubChem SID: 24888075; 162246345
• PubChem CID: 2755945

CALCULATED PROPERTIES

• Acid pKa: 3.6814954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6268997
• LogD (pH = 7.4): 0.1307484
• Log P: 3.4435825
• Molar Refractivity: 117.5167 cm^3
• Polarizability: 46.955387 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C24H28N2O6

DETAILS

Sigma Aldrich - 83041

Packaging
1 g in poly bottle